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Electron localisation function

For the Electron Localisation Function (ELF) analyses, we have used the 6-311G basis set with the PW functional to be able to include the core basins in the representation. [Pg.271]

Diversity of the Nature of the Nitrogen-Oxygen Bond in Inorganic and Organic Nitrites in the Light of Topological Analysis of Electron Localisation Function (ELF)... [Pg.529]

In this chapter the electronic structure of nitrous acid (MONO), alkaline nitrites (MONO), halogen nitrites (XONO), peroxynitrous acid (HOONO) and a range of organic nitrites (RONO), have been studied using the topological analysis of Electron Localisation Function for the DFT(B2PLYP)/aug-cc-pVTZ and DFT (B3LYP)/aug-cc-PVTZ approximated wave function. [Pg.547]

See other pages where Electron localisation function is mentioned: [Pg.215]    [Pg.269]    [Pg.277]    [Pg.306]    [Pg.13]    [Pg.219]    [Pg.148]    [Pg.175]    [Pg.12]    [Pg.12]    [Pg.1]    [Pg.529]    [Pg.530]    [Pg.269]    [Pg.277]    [Pg.306]    [Pg.310]    [Pg.13]    [Pg.451]    [Pg.72]    [Pg.107]   
See also in sourсe #XX -- [ Pg.259 ]

See also in sourсe #XX -- [ Pg.5 ]



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Electron functionalization

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